ethyl (Z)-3-cyano-3-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)prop-2-enoate

C15H13F3N2O4 — CID 11439279

IUPACethyl (Z)-3-cyano-3-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)prop-2-enoate
SMILESCCOC(=O)/C(=C(\C#N)NC(=O)OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C15H13F3N2O4/c1-2-23-13(21)12(15(16,17)18)11(8-19)20-14(22)24-9-10-6-4-3-5-7-10/h3-7H,2,9H2,1H3,(H,20,22)/b12-11-
InChIKeyRXNBDZNCRKSCIN-QXMHVHEDSA-N
MW342.27 g/mol
LogP2.82
Rot. Bonds5

About ethyl (Z)-3-cyano-3-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)prop-2-enoate

ethyl (Z)-3-cyano-3-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)prop-2-enoate (PubChem CID 11439279) has the molecular formula C15H13F3N2O4 and a molecular weight of 342.27 g/mol. Its IUPAC name is ethyl (Z)-3-cyano-3-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-cyano-3-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)prop-2-enoate
PubChem CID11439279
Molecular FormulaC15H13F3N2O4
Molecular Weight342.27 g/mol
Exact Mass342.08
IUPAC Nameethyl (Z)-3-cyano-3-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)prop-2-enoate
SMILESCCOC(=O)/C(=C(\C#N)NC(=O)OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C15H13F3N2O4/c1-2-23-13(21)12(15(16,17)18)11(8-19)20-14(22)24-9-10-6-4-3-5-7-10/h3-7H,2,9H2,1H3,(H,20,22)/b12-11-
InChIKeyRXNBDZNCRKSCIN-QXMHVHEDSA-N
XLogP2.82
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.27
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

diethyl (Z)-2-(phenylmethoxycarbonylamino)-3-(trifluoromethyl)but-2-enedioate
CID 11349776
ethyl N-[2,2-bis(benzylamino)-1-cyanoethenyl]carbamate
CID 3111963
dibenzyl (2E,4E)-2,5-difluoro-3,4-bis(trifluoromethyl)hexa-2,4-dienedioate
CID 102108055
ethyl 2-cyano-2-phenylmethoxycarbonyloxyiminoacetate
CID 54285299
ethyl 4,4,4-trifluoro-3-(phenylmethoxycarbonylamino)butanoate
CID 162782346
benzyl N-(2-methylprop-2-enoyl)carbamate
CID 11321946
ethyl 2-chloro-2-(phenylmethoxycarbonylamino)acetate
CID 14991414
(2,2,2-trifluoroacetyl) (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 174584245
3-O-benzyl 1-O-ethyl 2-methylidenepropanedioate
CID 118947180
CID 118384306
CID 118384306
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
cyanomethyl 2-(phenylmethoxycarbonylamino)acetate
CID 17936

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-cyano-3-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of ethyl (Z)-3-cyano-3-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)prop-2-enoate (CID 11439279) is ethyl (Z)-3-cyano-3-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-cyano-3-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for ethyl (Z)-3-cyano-3-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)prop-2-enoate is CCOC(=O)/C(=C(\C#N)NC(=O)OCc1ccccc1)C(F)(F)F.
What is the InChIKey of ethyl (Z)-3-cyano-3-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)prop-2-enoate?
The InChIKey is RXNBDZNCRKSCIN-QXMHVHEDSA-N. The full InChI is InChI=1S/C15H13F3N2O4/c1-2-23-13(21)12(15(16,17)18)11(8-19)20-14(22)24-9-10-6-4-3-5-7-10/h3-7H,2,9H2,1H3,(H,20,22)/b12-11-.
What are the key properties of ethyl (Z)-3-cyano-3-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)prop-2-enoate?
ethyl (Z)-3-cyano-3-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)prop-2-enoate has a molecular weight of 342.27 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-cyano-3-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 11439279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).